All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value ("Res. - Ref."; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| BLYP | BLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 110.27 | -18.7127 | 112.26 | -16.7197 |
| 2 | 2.22 | -7.9752 | 7.12 | -3.0832 |
| 3 | -61.20 | 3.3179 | -47.14 | 17.3809 |
| 4 | 44.53 | -19.6854 | 51.18 | -13.0374 |
| 5 | 88.65 | -14.6960 | 91.91 | -11.4290 |
| 6 | 89.76 | -5.0996 | 94.07 | -0.7906 |
| 7 | -78.63 | 5.1658 | -78.52 | 5.2768 |
| 8 | -80.99 | 6.8730 | -73.93 | 13.9330 |
| 9 | 97.51 | -4.3487 | 101.37 | -0.4817 |
| 10 | 60.22 | -13.2138 | 65.96 | -7.4738 |
| 11 | -65.53 | 4.4005 | -61.58 | 8.3435 |
| 12 | 5.02 | -1.2763 | 6.90 | 0.6097 |
| 13 | -12.66 | -4.9321 | -10.04 | -2.3111 |
| 14 | 195.35 | -17.4919 | 212.62 | -0.2179 |
| 15 | 144.27 | -23.5138 | 148.46 | -19.3268 |
| 16 | 65.38 | -5.2735 | 75.31 | 4.6575 |
| 17 | 75.65 | -18.1415 | 78.99 | -14.8015 |
| 18 | -3.91 | -1.7659 | -2.45 | -0.3119 |
| 19 | 62.04 | -17.7690 | 68.99 | -10.8220 |
| 20 | 294.73 | -20.3970 | 312.14 | -2.9850 |
| 21 | 121.06 | -24.3210 | 124.31 | -21.0730 |
| 22 | 66.84 | -15.1815 | 72.12 | -9.9015 |
| 23 | 29.03 | -4.3742 | 41.72 | 8.3158 |
| 24 | 139.06 | -27.5572 | 144.12 | -22.5012 |
| 25 | -42.40 | -7.6049 | -38.55 | -3.7559 |
| 26 | -55.68 | -1.7576 | -54.14 | -0.2126 |
| 27 | -60.53 | 3.7324 | -60.63 | 3.6244 |
| 28 | 215.45 | -12.8390 | 219.73 | -8.5650 |
| 29 | 118.93 | -22.5955 | 125.09 | -16.4295 |
| 30 | 0.40 | 5.6438 | 2.86 | 8.1028 |
| 31 | 187.62 | -11.7373 | 189.95 | -9.4053 |
| 32 | 318.28 | -28.4806 | 340.14 | -6.6256 |
| 33 | 228.51 | -18.3315 | 230.87 | -15.9695 |
| 34 | -3.20 | 6.5207 | 10.14 | 19.8537 |
| 35 | -8.23 | -3.3163 | -1.51 | 3.4037 |
| 36 | -39.56 | -5.1347 | -22.95 | 11.4843 |
| 37 | -190.65 | 8.7059 | -187.23 | 12.1309 |
| 38 | 40.14 | -1.5194 | 42.59 | 0.9306 |
| 39 | 16.95 | -8.5766 | 21.78 | -3.7436 |
| 40 | 123.00 | -21.9825 | 136.93 | -8.0505 |
| 41 | 257.58 | -15.5493 | 265.31 | -7.8213 |
| 42 | 296.60 | -19.4843 | 310.67 | -5.4083 |
| 43 | 7.49 | -24.3565 | 14.21 | -17.6405 |
| 44 | 0.93 | -2.8243 | 2.19 | -1.5653 |
| 45 | 56.33 | -9.2129 | 63.54 | -2.0049 |
| 46 | 28.32 | -8.3078 | 35.33 | -1.2978 |
| 47 | 43.27 | -6.2443 | 63.58 | 14.0637 |
| 48 | 87.43 | -8.8968 | 90.58 | -5.7498 |
| 49 | 71.60 | -21.9028 | 78.37 | -15.1328 |
| 50 | 48.02 | -14.6021 | 52.02 | -10.6041 |
| 51 | 85.94 | -2.3502 | 101.23 | 12.9358 |
| 52 | -22.97 | -10.2735 | -21.71 | -9.0175 |
| 53 | 41.14 | -6.8460 | 41.48 | -6.4990 |
| 54 | -0.23 | -17.1768 | 5.22 | -11.7308 |
| 55 | 386.13 | -47.5344 | 396.02 | -37.6464 |
| 56 | 234.06 | -14.3966 | 251.72 | 3.2654 |
| 57 | 56.63 | -8.6668 | 63.62 | -1.6798 |
| 58 | 10.93 | -2.2906 | 17.10 | 3.8804 |
| 59 | 40.03 | -9.7882 | 43.02 | -6.7982 |
| 60 | 257.93 | -24.1958 | 262.93 | -19.1898 |
| 61 | 77.60 | -19.3408 | 82.40 | -14.5368 |
| 62 | -0.13 | -2.3413 | 1.62 | -0.5933 |
| 63 | 301.45 | -29.6493 | 309.88 | -21.2193 |
| 64 | -43.67 | 1.6875 | -41.59 | 3.7715 |
| 65 | 161.46 | -23.8939 | 168.98 | -16.3829 |
| 66 | 2.24 | -5.6339 | 9.23 | 1.3581 |
| 67 | 120.45 | -13.2661 | 123.46 | -10.2581 |
| 68 | 98.32 | -5.4291 | 99.88 | -3.8671 |
| 69 | 184.35 | -16.8982 | 189.49 | -11.7582 |
| 70 | 54.78 | -7.8168 | 59.31 | -3.2828 |
| 71 | 87.72 | -7.5986 | 89.81 | -5.5036 |
| 72 | 133.78 | -15.1574 | 146.22 | -2.7184 |
| 73 | -35.70 | 1.8017 | -34.65 | 2.8557 |
| 74 | 15.01 | -2.3769 | 20.51 | 3.1181 |
| 75 | 32.39 | -0.1689 | 34.58 | 2.0281 |
| 76 | 60.99 | -4.5060 | 68.36 | 2.8680 |
| 77 | 80.85 | -10.7845 | 85.23 | -6.4105 |
| 78 | 205.54 | -19.7006 | 209.87 | -15.3636 |
| 79 | 124.74 | -14.7948 | 128.66 | -10.8808 |
| 80 | 32.94 | -4.2839 | 37.80 | 0.5811 |
| 81 | 73.60 | -13.2277 | 90.12 | 3.2943 |
| 82 | -114.84 | 5.6021 | -112.56 | 7.8781 |
| 83 | -151.73 | 17.3155 | -144.85 | 24.1965 |
| 84 | -19.93 | -1.5898 | -18.99 | -0.6448 |
| 85 | -118.66 | -0.9419 | -119.35 | -1.6339 |
| 86 | 4.98 | -1.3760 | 6.91 | 0.5560 |
| 87 | -56.39 | -1.9274 | -53.22 | 1.2446 |
| 88 | -390.95 | 3.9312 | -388.68 | 6.2092 |
| 89 | -193.32 | 6.8567 | -190.75 | 9.4287 |
| 90 | -110.42 | -1.4215 | -109.64 | -0.6365 |
| 91 | 31.51 | -6.1483 | 32.84 | -4.8193 |
| 92 | -9.73 | -1.8891 | -7.15 | 0.6909 |
| 93 | 9.05 | -8.3563 | 13.17 | -4.2313 |
| 94 | 23.11 | -21.5070 | 25.65 | -18.9710 |
| 95 | -340.94 | 0.8784 | -336.05 | 5.7684 |
| 96 | -95.43 | -7.6854 | -91.69 | -3.9454 |
| 97 | -136.55 | -5.0915 | -133.89 | -2.4245 |
| 98 | 149.77 | -31.8323 | 153.80 | -27.8093 |
| 99 | 52.49 | -15.3741 | 54.60 | -13.2671 |
| 100 | -88.38 | 10.4730 | -88.64 | 10.2160 |
| 101 | 1.10 | -19.3533 | 4.10 | -16.3553 |
| 102 | -16.52 | -5.9900 | -9.22 | 1.3100 |
| 103 | -163.06 | 8.6321 | -160.94 | 10.7601 |
| 104 | -193.25 | 14.6519 | -184.36 | 23.5449 |
| 105 | -101.38 | 5.9074 | -99.74 | 7.5514 |
| 106 | -99.30 | 1.6194 | -96.89 | 4.0314 |
| 107 | -116.78 | 8.0180 | -113.04 | 11.7590 |
| 108 | -142.53 | -16.5652 | -136.93 | -10.9712 |
| 109 | -11.72 | -3.2436 | -9.91 | -1.4366 |
| 110 | -181.96 | 5.0519 | -179.72 | 7.2959 |
| 111 | -341.86 | 20.4934 | -341.45 | 20.9004 |
| 112 | -357.08 | 2.7621 | -354.77 | 5.0711 |
| 113 | 44.48 | -0.9854 | 57.09 | 11.6236 |
| 114 | -131.85 | 15.0453 | -127.94 | 18.9603 |
| 115 | -58.80 | 9.1385 | -57.19 | 10.7495 |
| 116 | 235.27 | -39.8874 | 241.61 | -33.5454 |
| 117 | -22.27 | 3.1867 | -22.30 | 3.1567 |
| 118 | 43.44 | -9.1237 | 45.19 | -7.3727 |
| 119 | 210.07 | -31.3016 | 213.92 | -27.4436 |
| 120 | 38.05 | -7.1277 | 55.99 | 10.8173 |
| 121 | -57.20 | 2.2540 | -56.12 | 3.3250 |
| 122 | 158.22 | -34.6488 | 160.17 | -32.6908 |
| 123 | -124.78 | 0.7883 | -121.36 | 4.2113 |
| 124 | -292.99 | 18.3925 | -293.02 | 18.3675 |
| 125 | 48.48 | -14.1410 | 62.29 | -0.3370 |
| 126 | 46.02 | -14.0288 | 48.57 | -11.4838 |
| 127 | -60.41 | 3.6913 | -60.58 | 3.5173 |
| 128 | -68.09 | -5.9065 | -61.53 | 0.6455 |
| 129 | -529.09 | 41.5273 | -531.59 | 39.0243 |
| 130 | -199.67 | -7.5622 | -196.74 | -4.6322 |
| 131 | -97.90 | -1.9023 | -94.97 | 1.0277 |
| 132 | -40.92 | -3.0097 | -40.60 | -2.6917 |
| 133 | 88.94 | -18.7034 | 97.11 | -10.5334 |
| 134 | -75.69 | 6.2519 | -75.10 | 6.8349 |
| 135 | 23.37 | -16.1370 | 29.09 | -10.4230 |
| 136 | 41.53 | -7.6420 | 42.58 | -6.5970 |
| 137 | -8.59 | -2.2417 | -7.70 | -1.3497 |
| 138 | 39.31 | -8.1644 | 48.39 | 0.9196 |
| 139 | -249.32 | 17.3756 | -246.86 | 19.8336 |
| 140 | 17.06 | -8.3268 | 18.76 | -6.6298 |
| 141 | -123.94 | -9.1475 | -119.42 | -4.6255 |
| 142 | -97.28 | -11.0092 | -95.09 | -8.8182 |
| 143 | -186.04 | 6.3782 | -183.49 | 8.9222 |
| 144 | 156.13 | -22.9291 | 162.02 | -17.0411 |
| 145 | -187.34 | -13.4537 | -186.29 | -12.3957 |
| 146 | -54.95 | 0.0567 | -47.70 | 7.3047 |
| 147 | -62.27 | 5.7848 | -60.74 | 7.3208 |
| 148 | -263.05 | -3.2736 | -263.22 | -3.4476 |
| 149 | -124.07 | -7.0758 | -120.23 | -3.2378 |
| 150 | -112.00 | 7.3622 | -108.61 | 10.7522 |
| 151 | -216.04 | 9.1725 | -215.30 | 9.9085 |
| 152 | 46.32 | -12.8659 | 49.29 | -9.8949 |
| 153 | 262.15 | -39.4972 | 267.13 | -34.5242 |
| 154 | -295.84 | 16.8180 | -296.57 | 16.0860 |
| 155 | -69.16 | 3.0688 | -58.66 | 13.5758 |
| 156 | -77.57 | 0.2156 | -76.10 | 1.6896 |
| 157 | -229.65 | 11.0270 | -229.82 | 10.8650 |
| 158 | -160.14 | 3.9834 | -159.23 | 4.8884 |
| 159 | 152.11 | -28.2850 | 159.01 | -21.3780 |
| 160 | 108.86 | -18.9628 | 114.69 | -13.1288 |
| 161 | -78.00 | 1.3520 | -73.42 | 5.9320 |
| 162 | -60.37 | 3.8738 | -60.57 | 3.6748 |
| 163 | -63.64 | -21.1523 | -61.04 | -18.5573 |
| 164 | 43.82 | -8.4706 | 47.03 | -5.2536 |
| 165 | -129.71 | 6.9237 | -125.41 | 11.2207 |
| MD | -6.82 | -2.01 | ||
| MAD | 11.11 | 9.23 | ||
| RMSD | 14.40 | 12.14 | ||
| max | 41.53 | 39.02 | ||
| min | -47.53 | -37.65 | ||